(1S,2S,5S,7R,10R,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase ID: 125302
• Molecular Formular: C29H52O
• Molecular Mass: 416.72258
• Monoisotopic Mass: 416.40181628
• SMILES: O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](CCC(CC)C(C)C)C)C1
• Canonical SMILES: CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O)C
• InChI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21?,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: LGJMUZUPVCAVPU-OKGOGUTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7R,10R,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC Traditional name: 24-ethyl coprostanol
• Synonyms: (3β,5β)-Stigmastan-3-ol; 5β-Stigmastan-3b-ol; (24R)-Ethylcoprostanol; 24a-Ethylcoprostanol; Copro-β-sitostanol; Coprostigmastanol; 24-Ethyl coprostanol

Database IDs

• CAS Number: 4736-91-8
• PubChem SID: 162219652
• PubChem CID: 57461357
• Wikipedia Title: 24-Ethyl_coprostanol

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.250056
• LogD (pH = 7.4): 8.250056
• Log P: 8.250056
• Molar Refractivity: 128.9161 cm^3
• Polarizability: 51.905144 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false